5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine

C41H45BrN14O2 — CID 161022481

IUPAC5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine
SMILESCOc1ncc(-c2cccc(N3CC=C(C)CC3)c2)cn1.COc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.Nc1ncc(Br)c(N)n1
InChIInChI=1S/C20H21N7O.C17H19N3O.C4H5BrN4/c1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21;1-13-6-8-20(9-7-13)16-5-3-4-14(10-16)15-11-18-17(21-2)19-12-15;5-2-1-8-4(7)9-3(2)6/h2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26);3-6,10-12H,7-9H2,1-2H3;1H,(H4,6,7,8,9)
InChIKeyTYOBNQYHXRVQRT-UHFFFAOYSA-N
MW845.81 g/mol
LogP6.11
Rot. Bonds7

About 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine

5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine (PubChem CID 161022481) has the molecular formula C41H45BrN14O2 and a molecular weight of 845.81 g/mol. Its IUPAC name is 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine
PubChem CID161022481
Molecular FormulaC41H45BrN14O2
Molecular Weight845.81 g/mol
Exact Mass844.30
IUPAC Name5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine
SMILESCOc1ncc(-c2cccc(N3CC=C(C)CC3)c2)cn1.COc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.Nc1ncc(Br)c(N)n1
InChIInChI=1S/C20H21N7O.C17H19N3O.C4H5BrN4/c1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21;1-13-6-8-20(9-7-13)16-5-3-4-14(10-16)15-11-18-17(21-2)19-12-15;5-2-1-8-4(7)9-3(2)6/h2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26);3-6,10-12H,7-9H2,1-2H3;1H,(H4,6,7,8,9)
InChIKeyTYOBNQYHXRVQRT-UHFFFAOYSA-N
XLogP6.11
TPSA232.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.81
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

Fanotaprim
CID 134812633
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
5-[4-(3-Pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 138460276
5-bromo-2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(2-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine
CID 59758082
US11530198, Example 100
CID 162265467
US11530198, Example 95
CID 166611745
US11530198, Example 96
CID 166611747
US11530198, Example 97
CID 166611748
1-[3-[1-(6-Amino-5-bromopyrimidin-4-yl)piperidin-3-yl]phenyl]-3-phenylurea
CID 67033605
N-(3-tert-butylphenyl)-2-ethoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine;N-(3-tert-butylphenyl)-2-methoxy-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 158306857
2-ethoxy-N-methyl-N-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine;2-methoxy-N-methyl-N-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 160337949
Bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride
CID 126467891

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine (CID 161022481) is 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine is COc1ncc(-c2cccc(N3CC=C(C)CC3)c2)cn1.COc1ncc(-c2cccc(N3CC=C(c4cnc(N)nc4N)CC3)c2)cn1.Nc1ncc(Br)c(N)n1.
What is the InChIKey of 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is TYOBNQYHXRVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.C17H19N3O.C4H5BrN4/c1-28-20-24-10-15(11-25-20)14-3-2-4-16(9-14)27-7-5-13(6-8-27)17-12-23-19(22)26-18(17)21;1-13-6-8-20(9-7-13)16-5-3-4-14(10-16)15-11-18-17(21-2)19-12-15;5-2-1-8-4(7)9-3(2)6/h2-5,9-12H,6-8H2,1H3,(H4,21,22,23,26);3-6,10-12H,7-9H2,1-2H3;1H,(H4,6,7,8,9).
What are the key properties of 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine?
5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 845.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine-2,4-diamine;2-methoxy-5-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]pyrimidine;5-[1-[3-(2-methoxypyrimidin-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161022481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).